Hello everyone!
I'm doing some qm-mm calculations on the Cineca supercomputer (Marconi A1) and I get this error:
NWChem Input Module
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Optimization of c11_avo6 fix solute 1:23
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Prepare Module
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Force field amber
Directories used for fragment and segment files
/cineca/prod/opt/applications/nwchem/6.6/intelmpi--2017--binary/data/amber_t/
/marconi_work/IscrC_0DPom/FF/
Parameter files used to resolve force field parameters
/cineca/prod/opt/applications/nwchem/6.6/intelmpi--2017--binary/data/amber_t/amber.par
/marconi_work/IscrC_0DPom/FF/amber.par
PDB geometry c11_avo6qm_nw.pdb
Created segment /marconi_work/IscrC_0DPom/FF/c11.sgm
Created sequence /marconi_work/IscrC_0DPom/FF/c11.seq
A SEGMENT FILE COULD NOT BE FOUND FOR spce
**********
* 0: pre_dimens failed 9999
**********
[0] Received an Error in Communication: (9999) 0::
The same input does not give me this error on the workstations of my laboratory.
I also created the .nwchemrc file containing the force fields libraries in $HOME of my Marconi account.
Can anyone tell me why on the Cineca I get this error?
Thanks in advance!
M.morrone
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